pymatgen 2024.2.20

v2024.2.20

on Python PyPI

What's Changed

🐛 Bug Fixes

• Revert back TransformedStructure.__getattr__ by @mjwen in #3617
• Fixed Incar object to allow for ML_MODE vasp tag by @davidwaroquiers in #3625
• Add missing MPSCANRelaxSet.yaml parameters and alphabetize by @Andrew-S-Rosen in #3615
• Fix bader_analysis_from_path using warning as file path and reinstate test by @janosh in #3632

🛠 Enhancements

• Breaking: fix SubstrateAnalyzer film + substrate vectors not using original crystal coordinates by @jinlhr542 in #3572
• Handle invalid selective dynamics info in POSCAR by @DanielYang59 in #3539
• Return self from all SiteCollection/Structure/Molecule in-place modification methods by @janosh in #3623
• Make the POTCAR setup instructions clearer by @Andrew-S-Rosen in #3630

🧹 House-Keeping

• Refactors + types + fix doc string returns to use Google format by @janosh in #3620

🚀 Performance

• Speeding up get_nn_info in local_env.py by @ftherrien in #3635

💥 Breaking Changes

• Lobsterenv improvements by @naik-aakash in #3624

🤷‍♂️ Other Changes

• Fix URL joining in OptimadeRester by @rdamaral in #3613
• Create a CODEOWNERS by @Andrew-S-Rosen in #3616
• Adds support for an MSONAtoms class that's an MSONable form of an ASE Atoms object by @Andrew-S-Rosen in #3619
• Lobster io improvements by @naik-aakash in #3627

New Contributors

• @jinlhr542 made their first contribution in #3572
• @rdamaral made their first contribution in #3613
• @ftherrien made their first contribution in #3635

Full Changelog: v2024.2.8...v2024.2.20